N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide

C15H20N4O2S — CID 10543700

IUPACN-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
SMILESCCCCCN1C(=O)CSc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C15H20N4O2S/c1-2-3-4-7-19-11-8-10(14(21)18-15(16)17)5-6-12(11)22-9-13(19)20/h5-6,8H,2-4,7,9H2,1H3,(H4,16,17,18,21)
InChIKeyXVUCROZSGQVLTJ-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.73
Rot. Bonds5

About N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide

N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide (PubChem CID 10543700) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
PubChem CID10543700
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
SMILESCCCCCN1C(=O)CSc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C15H20N4O2S/c1-2-3-4-7-19-11-8-10(14(21)18-15(16)17)5-6-12(11)22-9-13(19)20/h5-6,8H,2-4,7,9H2,1H3,(H4,16,17,18,21)
InChIKeyXVUCROZSGQVLTJ-UHFFFAOYSA-N
XLogP1.73
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
CID 11080916
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
CID 5362164
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 4116383

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide (CID 10543700) is N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide is CCCCCN1C(=O)CSc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide?
The InChIKey is XVUCROZSGQVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-2-3-4-7-19-11-8-10(14(21)18-15(16)17)5-6-12(11)22-9-13(19)20/h5-6,8H,2-4,7,9H2,1H3,(H4,16,17,18,21).
What are the key properties of N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide?
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide has a molecular weight of 320.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 10543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).